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用M06/6-31+G*方法和PCM(polarized continuum model)溶剂模型研究了CnCu+/2+和CnZn2+配合物在气液两相中的稳定性顺序,重点从溶剂效应和电荷分布等方面讨论分析了与生物环境相关的液相中各配合物的稳定性。结果表明,CnCu+受溶剂效应和电子转移的影响不大,气液两相中最稳定的配合物均为C1Cu+,后面的配合物稳定性顺序基本一致;CnCu2+在气相中最稳定的也是C1Cu2+,受溶剂效应和电子转移的影响(溶液中C4CuII+→C4CuII2+过程比C1Cu+→C1Cu2+进程有更多的电荷转移(0.14 vs 0.07)),液相中最稳定的配合物变为C4CuII2+。CnZn2+在气液两相中最稳定的配合物均为C1Zn2+,这与CnCu+最稳定的配合物规律一致,但后面的配合物稳定性顺序变化较大,其中稳定性顺序中排第二位和第三位的配合物由气相中的C7ZnI2+和C6ZnI2+变为液相中的C4ZnII2+和C5ZnI2+。C4MII+/2+和C5MI+/2+因结构对称且电荷分布相似,稳定性基本一致。
The order of stability of CnCu + / 2 + and CnZn2 + complexes in gas-liquid two phases was studied by M06 / 6-31 + G * method and PCM (solvent continuum model) solvent model, focusing on the solvent effect and charge distribution The stability of each complex in the liquid phase related to biological environment was analyzed. The results show that CnCu + is not affected by the solvent effect and electron transfer. The most stable complex in gas-liquid two phase is C1Cu +, and the order of stability of the latter complexes is basically the same. The most stable CnCu2 + in the gas phase is C1Cu2 + Solvent effect and electron transfer (C4CuII + → C4CuII2 + process has more charge transfer (0.14 vs 0.07) than C1Cu + → C1Cu2 + process), the most stable complex in liquid phase becomes C4CuII2 +. The most stable complex of CnZn2 + in gas-liquid two phase is C1Zn2 +, which is consistent with the most stable complex of CnCu +, but the order of the stability of the latter changes greatly. The stability order is the second and the second The three-position complex changed from C7ZnI2 + and C6ZnI2 + in the gas phase to C4ZnII2 + and C5ZnI2 + in the liquid phase. C4MII + / 2 + and C5MI + / 2 + due to structural symmetry and similar charge distribution, the stability of the same.